CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109059 (9709)

Formula C₃₃H₃₄N₂O₂

MW 490.64

InChIKey UUTBVRWXRIDYBT-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.78

logP 7.4112

PSA 55.12

MR 150.051

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.53858

PM7_Total_Energy_ev -5475.71508

PM7_Electronic_Energy_ev -54860.53612

PM7_Dipole_Debye 6.35859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 500.76

PM7_COSMO_Volue_cubic_ang 616.67

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 2.6076052015604683

OPENEYE_Name 4-[7,7,10,10-tetramethyl-1-(3-pyridylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

SMILES c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4CC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1

InChI 1/C33H34N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,36,37)/f/h36H

InChI_3D 1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,36,37)

AuxInfo 1/1/N:31,32,29,30,1,6,2,3,4,5,23,24,26,25,9,8,7,10,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,36,37/E:(1,2)(3,4)(7,8)(9,10)(36,37)/F:31,32,29,30,1,6,2,3,4,5,23,24,26,25,9,8,7,10,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,37,36/E:(1,2)(3,4)(7,8)(9,10)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;d8s13;s8d16;s14;s6d10;s13d19;s15;s17;s19s23;;s25;s16s25;s18s26;s27;s27;s28;s28;s20;d9s10;s11s21s33;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:4.2526,6.131,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5498,5.4196,0;2.6126,1.5041,0;2.6045,-.5048,0;5.2244,5.874,0;4.7807,4.1967,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;3.8089,4.4537,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.4933,4.9055,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.121,6.6134,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0664,5.5475,0;2.6143,2.0041,0;2.6034,-1.0048,0;5.5758,6.2297,0;4.9102,3.7137,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;

Duplicates CHEMBL109059

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109059.sdf

Formula	C₃₃H₃₄N₂O₂
MW	490.64
InChIKey	UUTBVRWXRIDYBT-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.78
logP	7.4112
PSA	55.12
MR	150.051
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.53858
PM7_Total_Energy_ev	-5475.71508
PM7_Electronic_Energy_ev	-54860.53612
PM7_Dipole_Debye	6.35859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	500.76
PM7_COSMO_Volue_cubic_ang	616.67
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	2.6076052015604683
OPENEYE_Name	4-[7,7,10,10-tetramethyl-1-(3-pyridylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4CC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1
InChI	1/C33H34N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-17-26-24(16-28(29)32)11-12-25-27(22-7-9-23(10-8-22)31(36)37)20-35(30(25)26)19-21-6-5-15-34-18-21/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,36,37)
AuxInfo	1/1/N:31,32,29,30,1,6,2,3,4,5,23,24,26,25,9,8,7,10,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,36,37/E:(1,2)(3,4)(7,8)(9,10)(36,37)/F:31,32,29,30,1,6,2,3,4,5,23,24,26,25,9,8,7,10,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,37,36/E:(1,2)(3,4)(7,8)(9,10)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;d8s13;s8d16;s14;s6d10;s13d19;s15;s17;s19s23;;s25;s16s25;s18s26;s27;s27;s28;s28;s20;d9s10;s11s21s33;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:4.2526,6.131,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5498,5.4196,0;2.6126,1.5041,0;2.6045,-.5048,0;5.2244,5.874,0;4.7807,4.1967,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;3.8089,4.4537,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.4933,4.9055,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.121,6.6134,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0664,5.5475,0;2.6143,2.0041,0;2.6034,-1.0048,0;5.5758,6.2297,0;4.9102,3.7137,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;
Duplicates	CHEMBL109059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109059.sdf